CID 11116853

2-bromo-2-methylcyclohexanone

Structural Information

Molecular Formula
C7H11BrO
SMILES
CC1(CCCCC1=O)Br
InChI
InChI=1S/C7H11BrO/c1-7(8)5-3-2-4-6(7)9/h2-5H2,1H3
InChIKey
NRPGPYHKXNYPCG-UHFFFAOYSA-N
Compound name
2-bromo-2-methylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

189.99933 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.00661 131.7
[M+Na]+ 212.98855 142.3
[M-H]- 188.99205 137.9
[M+NH4]+ 208.03315 156.8
[M+K]+ 228.96249 132.6
[M+H-H2O]+ 172.99659 133.6
[M+HCOO]- 234.99753 150.8
[M+CH3COO]- 249.01318 179.1
[M+Na-2H]- 210.97400 139.6
[M]+ 189.99878 147.0
[M]- 189.99988 147.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe